2-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-6-imidazol-1-ylpyridazin-3-one

C21H25ClN6O — CID 11732403

IUPAC2-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-6-imidazol-1-ylpyridazin-3-one
SMILESO=c1ccc(-n2ccnc2)nn1CCCCN1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C21H25ClN6O/c22-18-5-1-2-6-19(18)26-15-13-25(14-16-26)10-3-4-11-28-21(29)8-7-20(24-28)27-12-9-23-17-27/h1-2,5-9,12,17H,3-4,10-11,13-16H2
InChIKeyBFEZOQNEUMZSEY-UHFFFAOYSA-N
MW412.93 g/mol
LogP2.68
Rot. Bonds7

About 2-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-6-imidazol-1-ylpyridazin-3-one

2-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-6-imidazol-1-ylpyridazin-3-one (PubChem CID 11732403) has the molecular formula C21H25ClN6O and a molecular weight of 412.93 g/mol. Its IUPAC name is 2-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-6-imidazol-1-ylpyridazin-3-one.

Molecular Properties

Compound Name2-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-6-imidazol-1-ylpyridazin-3-one
PubChem CID11732403
Molecular FormulaC21H25ClN6O
Molecular Weight412.93 g/mol
Exact Mass412.18
IUPAC Name2-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-6-imidazol-1-ylpyridazin-3-one
SMILESO=c1ccc(-n2ccnc2)nn1CCCCN1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C21H25ClN6O/c22-18-5-1-2-6-19(18)26-15-13-25(14-16-26)10-3-4-11-28-21(29)8-7-20(24-28)27-12-9-23-17-27/h1-2,5-9,12,17H,3-4,10-11,13-16H2
InChIKeyBFEZOQNEUMZSEY-UHFFFAOYSA-N
XLogP2.68
TPSA59.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.93
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-6-imidazol-1-ylpyridazin-3-one?
The IUPAC name of 2-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-6-imidazol-1-ylpyridazin-3-one (CID 11732403) is 2-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-6-imidazol-1-ylpyridazin-3-one.
What is the SMILES notation for 2-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-6-imidazol-1-ylpyridazin-3-one?
The canonical SMILES for 2-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-6-imidazol-1-ylpyridazin-3-one is O=c1ccc(-n2ccnc2)nn1CCCCN1CCN(c2ccccc2Cl)CC1.
What is the InChIKey of 2-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-6-imidazol-1-ylpyridazin-3-one?
The InChIKey is BFEZOQNEUMZSEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN6O/c22-18-5-1-2-6-19(18)26-15-13-25(14-16-26)10-3-4-11-28-21(29)8-7-20(24-28)27-12-9-23-17-27/h1-2,5-9,12,17H,3-4,10-11,13-16H2.
What are the key properties of 2-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-6-imidazol-1-ylpyridazin-3-one?
2-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-6-imidazol-1-ylpyridazin-3-one has a molecular weight of 412.93 g/mol, XLogP of 2.68, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-6-imidazol-1-ylpyridazin-3-one is sourced from PubChem (CID 11732403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).